1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione

C16H16FNO3 — CID 103500812

IUPAC1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(c2ccc(F)cc2C#CCCO)C(=O)C1C
InChIInChI=1S/C16H16FNO3/c1-10-11(2)16(21)18(15(10)20)14-7-6-13(17)9-12(14)5-3-4-8-19/h6-7,9-11,19H,4,8H2,1-2H3
InChIKeyNHNFCELTULCKHS-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.71
Rot. Bonds2

About 1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione

1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 103500812) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID103500812
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(c2ccc(F)cc2C#CCCO)C(=O)C1C
InChIInChI=1S/C16H16FNO3/c1-10-11(2)16(21)18(15(10)20)14-7-6-13(17)9-12(14)5-3-4-8-19/h6-7,9-11,19H,4,8H2,1-2H3
InChIKeyNHNFCELTULCKHS-UHFFFAOYSA-N
XLogP1.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione
CID 61036688
1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one
CID 54922933
3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836768
1-(2-amino-4-fluorophenyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 103499448
2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid
CID 103499583
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]benzamide
CID 63858718
1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione
CID 104781092
2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 131057841
4-[2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 83219732
N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63699667
N-cyclopropyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 60820831
N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 60821326

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione (CID 103500812) is 1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione is CC1C(=O)N(c2ccc(F)cc2C#CCCO)C(=O)C1C.
What is the InChIKey of 1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is NHNFCELTULCKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-10-11(2)16(21)18(15(10)20)14-7-6-13(17)9-12(14)5-3-4-8-19/h6-7,9-11,19H,4,8H2,1-2H3.
What are the key properties of 1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione?
1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 289.31 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 103500812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).